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BNC210

CAT: 0127-BUP14112-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14112-02Size:50 mg
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CAS Number
13589-06-5
Synonyms
IW-2143, H-Ile-Trp-OH
Purity
=95%
Smiles
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

Chemical Information

L-Isoleucyl-L-tryptophan

Ile-Trp is a dipeptide formed from L-isoleucine and L-tryptophan residues. It has a role as a metabolite.

CAS Number13589-06-5
PubChem CID7019085
IUPAC Name(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular FormulaC17H23N3O3
Molecular Weight317.4
XLogP-0.9
Topological Polar Surface Area108
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity429
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N
InChI
InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1
InChIKey
BVRPESWOSNFUCJ-LKTVYLICSA-N
Chemical Structure
2D Structure
2D structure of L-Isoleucyl-L-tryptophan
CAS: 13589-06-5
CID: 7019085
Formula: C17H23N3O3
MW: 317.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.4
XLogP3-0.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass317.17394160
Monoisotopic Mass317.17394160
Topological Polar Surface Area108 Ų
Heavy Atom Count23
Formal Charge0
Complexity429
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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